N-(3-methylphenyl)-3-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 742623
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: n1(c(CN2CCC(CCC(=O)Nc3cc(ccc3)C)CC2)ccc1)c1ncccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C25H30N4O/c1-20-6-4-7-22(18-20)27-25(30)11-10-21-12-16-28(17-13-21)19-23-8-5-15-29(23)24-9-2-3-14-26-24/h2-9,14-15,18,21H,10-13,16-17,19H2,1H3,(H,27,30)
• InChIKey: MPSZMOASWXNVJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-3-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-(3-methylphenyl)-3-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-(3-methylphenyl)-3-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7341954
• LogD (pH = 7.4): 3.4108088
• Log P: 4.8269515
• Molar Refractivity: 133.2637 cm^3
• Polarizability: 46.686523 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.39
• LOG S: -5.79
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7